Nisha Mehta

PhD student

Melbourne Centre for Theoretical and Computational Chemistry

School of Chemistry

The University of Melbourne, VIC 3010

Australia

Room: 172 (Masson Building)

E-mail: nisham AT student.unimelb.edu.au

 

Biography

09/2017 – present: PhD student, School of Chemistry, The University of Melbourne, Australia

05/2017 – 07/2017: Summer Researcher in the group of Prof. S. Yashonath, Solid State and Structural Chemistry Unit, Indian Institute of Science Bangalore, Karnataka, India

07/2015 – 05/2017: Masters of Science (Chemistry), Indian Institute of Technology Kanpur, Uttar Pradesh, India

12/2016: Researcher in The Associated Cement Companies (ACC) Limited, ACC Thane Complex, Thane (West), Mumbai, India

05/2016 – 07/2016: Summer Researcher in the group of Dr. D.L.V.K. Prasad under Summer Undergraduate Research and Postgraduate Excellence program (SURGE-2016), Indian Institute of Technology Kanpur, Uttar Pradesh, India

07/2012 – 05/2015: Bachelor of Science (Honours) Chemistry, St. Stephen’s College, University of Delhi, New Delhi, India

Awards and Achievements

2021: Postgraduate Student Travel Bursary, Royal Australian Chemical Institute

2021: Science Abroad Travel Scholarship, Faculty of Science, The University of Melbourne

2019: 2019 Indian National Award for the Empowerment of Persons with Disabilities — “Role Model” (awarded in a Presidential ceremony)

2019: 2019 Finalist Three-Minute Thesis Competition, Faculty of Science, The University of Melbourne

2019: 2019 T.W. Healy Award to attend DFT2019 in Alicante, Spain (School of Chemistry, The University of Melbourne)

2019: Best poster in Physical Chemistry at the 5th RSC Twitter Poster Conference, Royal Society of Chemistry

2019: Australian audience favourite at the 5th RSC Twitter Poster Conference, Royal Australian Chemical Institute

2017: Melbourne International Engagement Award, The University of Melbourne, Australia

2017: Melbourne Research Scholarship, The University of Melbourne, Australia

2017: Sangeeta Pradhan Memorial Medal (Convocation Award) for outstanding all round achievement among the graduating students of M.Sc. (2 years) programme, Indian Institute of Technology Kanpur, India

2017: B P Srivastava Scholarship, Indian Institute of Technology Kanpur, India

2016: Dr. Elizabeth and Dr. Verkey Cherian Award for SURGE -2016 Best Project, Indian Institute of Technology Kanpur, India

2016: ACC Fellowship, Indian Institute of Technology Kanpur, India

 

Other Achievements

2017: JUNIOR RESEARCH FELLOWSHIP (JRF), University Grants Commission (UGC), India

2016: Recipient of UTokyo-IIT PhD Scholarship (declined), Japan

2016: Scholarship for Top Class Education, Ministry of Social Justice and Empowerment, Government of India, India

2015: Offer letter for an MS-PhD position, IISER Bhopal, India

2013: Consolation Prize in intra-college paper presentation competition, St. Stephen’s College, University of Delhi, India

2013: CBM/MAGA SCHULZE MERIT Scholarship, All India Confederation of The Blind, India

 

Professional Memberships and Academic Service

2019 – present: Member of the Chemistry Postgraduate Society (CPS) Committee.

2019 – present: Member of the special student committee, MIPP & MIPA Student Conference
2019: PhD representative on the School of Chemistry Diversity & Equity Committee

2018 – present: Student member of the Royal Australian Chemical Institute (MRACI)

2017 – 2018: Non-executive member of IIT-IISc Graduates Group Committee, The University of Melbourne, Australia

2016 – 2017: Student representative of Department Undergraduate Committee (DUGC), Department of Chemistry, Indian Institute of Technology Kanpur, India

 

Publications

7. N. Mehta, L. Goerigk, “Assessing the applicability of the geometric counterpoise correction in B2PLYP/double-ζ calculations for thermochemistry, kinetics, and noncovalent interactions”, Australian Journal of Chemistry 2021, published online. DOI: 10.1071/CH21133 (free access, upcoming awards special issue)

6. N. Mehta, T. Fellowes, J. M. White, L. Goerigk, “CHAL336: How well do quantum-chemical methods describe chalcogen-bonding interactions?”, Journal of Chemical Theory and Computation  2021, 17, 2783-2806. DOI: 10.1021/acs.jctc.1c00006.

5. J. G. Brandenburg, K. Burke, B. Civalleri, D. J. Cole, G. Csányi, G. David, N. I. Gidopoulos, D. Gowland, T. Helgaker, M. F. Herbst, B. Hourahine, T. J. P. Irons, C. R. Jacob, P. Loos, N. Mehta, M. R. Mulay, J. Neugebauer, K. Pernal, A. Pribram-Jones, P. Romaniello, M. R. Ryder, A. Savin, D. Sirbu, C. Skylaris, D. G. Truhlar, J. Wetherell, and W. Yang, “Challenges for large scale simulation: general discussion,” Faraday Discussions 2020, 224309-332. DOI:10.1039/D0FD90024A (themed collection)

4. J. G. Brandenburg, K. Burke, E. Fromager, M. Gatti, S. Giarrusso, N. I. Gidopoulos, P. Gori-Giorgi, D. Gowland, T. Helgaker, M. J. P. Hodgson, L. Lacombe, G. Levi, P. Loos, N. T. Maitra, E. Maurina Morais, N. Mehta, F. Monti, M. R. Mulay, K. Pernal, L. Reining, P. Romaniello, M. R. Ryder, A. Savin, D. Sirbu, A. M. Teale, A. J. W. Thom, D. G. Truhlar, J. Wetherell, and W. Yang, “New approaches to study excited states in density functional theory: general discussion,” Faraday discussions 2020224, 483-508. DOI:10.1039/D0FD90026E (themed collection)

3. N. Mehta, B. F. Abrahams, L. Goerigk, “Clam-like cyclotricatechylene-based capsules: identifying the roles of protonation state and guests as well as the drivers for stability and (anti-)cooperativity”, Chemistry — An Asian Journal 2020, 15, 1301-1314. DOI: 10.1002/asia.2019017671

2. L. Goerigk, N. Mehta, “A trip to the Density Functional Theory zoo: warnings and recommendations for the user”, Australian Journal of Chemistry, 2019, 72, 563-573. DOI: 10.1071/CH19023 (free access, awards special issue)

1. N. Mehta, M. Casanova-Páez, L. Goerigk, “Semi-empirical or non-empirical double-hybrid density functionals: which are more robust?”, Physical Chemistry Chemical Physics 201820, 23175-23194. DOI: 10.1039/C8CP03852J (front-cover article, 2018 Hot Article)

 

Presentations

13. 12/2020 – Invited talk: “Chalcogen bonding Interactions”; RACI PhysChem webinars, Australia.

12. 09/2020 – Short talk and poster: “How Well Do Density Functional Theory Methods Describe Chalcogen-Bonding Interactions?”, New horizons in Density Functional Theory Faraday Discussion, UK.

11. 09/2020 – Invited talk: “Exploring the Applicability of Density Functional Approximations”, RACI PhysChem webinars, Australia.

10. 02/2020 – Single figure presentation: “Exploring the Applicability of Density Functional Approximations”, 6th Virtual Winterschool on Computational Chemistry.

9. 12/2019 – Talk: “Computational investigations of the clam-like cyclotricatechylene-based capsules”,  2019 RACI Victorian Inorganic Chemistry Symposium, Melbourne, Australia.

8. 12/2019 – Talk: “Computational investigations of the clam-like cyclotricatechylene-based capsules”,  MIPP(A)C Conference 2019, Melbourne, Australia.

7. 10/2019 – Poster: “Exploring the Applicability of Density Functional Approximations: The Most Comprehensive Benchmark Study of Double Hybrids and Application of Low-Cost DFT to Clam-Like Cyclotricatechylene Capsules”, APATCC 2019, Sydney, Australia.

6. 07/2019 – Talk: “Exploring the Applicability of Density Functional Approximations: The Most Comprehensive Benchmark Study of Double Hybrids and Application of Low-Cost DFT to Clam-Like Cyclotricatechylene Capsules”, DFT 2019, Alicante, Spain.

5. 04/2019 – Poster:  “Semi-empirical or non-empirical double hybrid density functionals: which are more robust?”, ChemComm Symposium 2019 Chemistry for Global Challenges, Melbourne, Australia

4. 03/2019 – Invited talk: “Exploring the applicability of double-hybrid density functional approximations”, Prof. Irene Yarosvky’s group seminar, RMIT University, Melbourne, Australia.

3. 03/2019 – Poster: “Semi-empirical or non-empirical double hybrid density functionals: which are more robust?”, 5th RSC Twitter Poster Conference

2. 02/2019 – Poster: “Semi-empirical or non-empirical double hybrid density functionals: which are more robust?”, RACI PhysChem 2019, Perth, Australia.

1. 11/2016 – Poster: “Electronic Structure and Hydration Dynamics of Portlandite”,Indo-Japan Discussion Meeting on Frontiers in Molecular Spectroscopy: From Fundamentals to Applications on Material Science and Biology, IIT Kanpur, India.